CID 3061704

79541-68-7

Structural Information

Molecular Formula
C5H9NO6S2
SMILES
CC(C(=O)NCC(=O)O)SS(=O)(=O)O
InChI
InChI=1S/C5H9NO6S2/c1-3(13-14(10,11)12)5(9)6-2-4(7)8/h3H,2H2,1H3,(H,6,9)(H,7,8)(H,10,11,12)
InChIKey
HMAJPWMZGKMWSD-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylpropanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

242.98714 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.99442 147.8
[M+Na]+ 265.97636 152.2
[M-H]- 241.97986 144.3
[M+NH4]+ 261.02096 162.7
[M+K]+ 281.95030 149.4
[M+H-H2O]+ 225.98440 142.1
[M+HCOO]- 287.98534 155.5
[M+CH3COO]- 302.00099 183.9
[M+Na-2H]- 263.96181 147.7
[M]+ 242.98659 149.6
[M]- 242.98769 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.